3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide

C26H28ClFN4O4S — CID 164956053

IUPAC3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
SMILESCC1(F)CCN(C(=O)c2cnc3c(ccn3-c3cc(Cl)cc(C(=O)NC4CCS(=O)(=O)CC4)c3)c2)CC1
InChIInChI=1S/C26H28ClFN4O4S/c1-26(28)5-8-31(9-6-26)25(34)19-12-17-2-7-32(23(17)29-16-19)22-14-18(13-20(27)15-22)24(33)30-21-3-10-37(35,36)11-4-21/h2,7,12-16,21H,3-6,8-11H2,1H3,(H,30,33)
InChIKeyUUALAHIKISSQJQ-UHFFFAOYSA-N
MW547.05 g/mol
LogP3.95
Rot. Bonds4

About 3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide

3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide (PubChem CID 164956053) has the molecular formula C26H28ClFN4O4S and a molecular weight of 547.05 g/mol. Its IUPAC name is 3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
PubChem CID164956053
Molecular FormulaC26H28ClFN4O4S
Molecular Weight547.05 g/mol
Exact Mass546.15
IUPAC Name3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
SMILESCC1(F)CCN(C(=O)c2cnc3c(ccn3-c3cc(Cl)cc(C(=O)NC4CCS(=O)(=O)CC4)c3)c2)CC1
InChIInChI=1S/C26H28ClFN4O4S/c1-26(28)5-8-31(9-6-26)25(34)19-12-17-2-7-32(23(17)29-16-19)22-14-18(13-20(27)15-22)24(33)30-21-3-10-37(35,36)11-4-21/h2,7,12-16,21H,3-6,8-11H2,1H3,(H,30,33)
InChIKeyUUALAHIKISSQJQ-UHFFFAOYSA-N
XLogP3.95
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.05
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 156811341
[3-chloro-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 166667347
2-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]phenyl]acetic acid
CID 164956538
(2S)-1-[4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzoyl]pyrrolidine-2-carboxamide
CID 164956541
(4-fluoro-4-methylpiperidin-1-yl)-[1-[6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164986495
(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;ethane
CID 156811391
N-(4-tert-butylphenyl)-5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-3-carboxamide
CID 164932648
(4,4-difluoropiperidin-1-yl)-[1-(6-isocyano-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]methanone
CID 164780337
N-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 167448904
methyl 5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]cyclohexa-2,4-diene-1-carboxylate
CID 163260882
N-(1,1-dioxothian-4-yl)-6-(methylamino)pyridine-3-carboxamide
CID 62169779
2-cyclohexyl-1-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]ethanone
CID 170530612

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide?
The IUPAC name of 3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide (CID 164956053) is 3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide?
The canonical SMILES for 3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide is CC1(F)CCN(C(=O)c2cnc3c(ccn3-c3cc(Cl)cc(C(=O)NC4CCS(=O)(=O)CC4)c3)c2)CC1.
What is the InChIKey of 3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide?
The InChIKey is UUALAHIKISSQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O4S/c1-26(28)5-8-31(9-6-26)25(34)19-12-17-2-7-32(23(17)29-16-19)22-14-18(13-20(27)15-22)24(33)30-21-3-10-37(35,36)11-4-21/h2,7,12-16,21H,3-6,8-11H2,1H3,(H,30,33).
What are the key properties of 3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide?
3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide has a molecular weight of 547.05 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,1-dioxothian-4-yl)-5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 164956053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).